1-(3,5-Dimethoxyphenyl)-3-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 羽扇豆生物碱
• 英文名称: 1-(3,5-Dimethoxyphenyl)-3-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• 化学式: C₂₆H₃₄N₄O₅
• 分子量: 482.6
• InChiKey: LIDXQCZGVFYQEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  100
• 氢给体数：
  2
• 氢受体数：
  5

文献信息

• Crystal Structure of Biotin Carboxylase (Bc) Domain of Acetyl-Coenzyme a Carboxylase and Methods of Use Thereof
  申请人：Shen Yang

  公开号：US20090215627A1

  公开（公告）日：2009-08-27

  A crystal comprising a biotin carboxylase domain of acetyl-CoA carboxylase is described, along with a computer-based method for identifying compounds that modulates activity of acetyl-CoA carboxylase, a computer-based method for rationally designing a compound that modulates activity of acetyl-CoA carboxylase, along with compounds produced by such methods, as well as compositions and methods of use thereof.